2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene

C14H10ClNO3 — CID 163961993

IUPAC2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene
SMILESCOc1ccc(Oc2ccc(N=C=O)cc2Cl)cc1
InChIInChI=1S/C14H10ClNO3/c1-18-11-3-5-12(6-4-11)19-14-7-2-10(16-9-17)8-13(14)15/h2-8H,1H3
InChIKeySIICJACZQUJVQZ-UHFFFAOYSA-N
MW275.69 g/mol
LogP4.11
Rot. Bonds4

About 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene

2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene (PubChem CID 163961993) has the molecular formula C14H10ClNO3 and a molecular weight of 275.69 g/mol. Its IUPAC name is 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene.

Molecular Properties

Compound Name2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene
PubChem CID163961993
Molecular FormulaC14H10ClNO3
Molecular Weight275.69 g/mol
Exact Mass275.03
IUPAC Name2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene
SMILESCOc1ccc(Oc2ccc(N=C=O)cc2Cl)cc1
InChIInChI=1S/C14H10ClNO3/c1-18-11-3-5-12(6-4-11)19-14-7-2-10(16-9-17)8-13(14)15/h2-8H,1H3
InChIKeySIICJACZQUJVQZ-UHFFFAOYSA-N
XLogP4.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene
CID 169355091
2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene
CID 21483257
1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine
CID 88839912
2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
CID 169355278
1-chloro-4-isocyanato-2-methylbenzene
CID 11400996
5-isocyanato-2-(4-methoxyphenyl)benzotriazole
CID 169354442
N-[4-(2,6-dichloro-4-isocyanatophenoxy)phenyl]acetamide
CID 169354745
2,4-dichloro-1-(3,5-dimethoxyphenoxy)benzene
CID 102485149
2-[3-chloro-4-(4-methoxyphenoxy)phenyl]furan
CID 168527146
4-(4-isocyanatophenoxy)-1,2-dimethylbenzene
CID 169353785
4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
CID 169352878
2-chloro-1-(dichloromethyl)-4-isocyanatobenzene
CID 71375324

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene?
The IUPAC name of 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene (CID 163961993) is 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene.
What is the SMILES notation for 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene?
The canonical SMILES for 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene is COc1ccc(Oc2ccc(N=C=O)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene?
The InChIKey is SIICJACZQUJVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3/c1-18-11-3-5-12(6-4-11)19-14-7-2-10(16-9-17)8-13(14)15/h2-8H,1H3.
What are the key properties of 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene?
2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene has a molecular weight of 275.69 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene is sourced from PubChem (CID 163961993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).